[2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate

C20H27N5O5 — CID 8678145

IUPAC[2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
SMILESCOc1ccc(-c2nnn(CC(=O)OCC(=O)N3CCCCCCC3)n2)cc1OC
InChIInChI=1S/C20H27N5O5/c1-28-16-9-8-15(12-17(16)29-2)20-21-23-25(22-20)13-19(27)30-14-18(26)24-10-6-4-3-5-7-11-24/h8-9,12H,3-7,10-11,13-14H2,1-2H3
InChIKeyRHTLXHJZEILUJR-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.69
Rot. Bonds7

About [2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate

[2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate (PubChem CID 8678145) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
PubChem CID8678145
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
SMILESCOc1ccc(-c2nnn(CC(=O)OCC(=O)N3CCCCCCC3)n2)cc1OC
InChIInChI=1S/C20H27N5O5/c1-28-16-9-8-15(12-17(16)29-2)20-21-23-25(22-20)13-19(27)30-14-18(26)24-10-6-4-3-5-7-11-24/h8-9,12H,3-7,10-11,13-14H2,1-2H3
InChIKeyRHTLXHJZEILUJR-UHFFFAOYSA-N
XLogP1.69
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone
CID 5299055
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678093
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678146
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 645863
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7467499
2-[5-(3-amino-4-methoxyphenyl)tetrazol-2-yl]acetamide
CID 43831132
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 55426867
(2-oxo-2-piperidin-1-ylethyl) 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33118572
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone
CID 55503043
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-piperidin-1-ylethanone
CID 744261
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18777968
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193

Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate (CID 8678145) is [2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate is COc1ccc(-c2nnn(CC(=O)OCC(=O)N3CCCCCCC3)n2)cc1OC.
What is the InChIKey of [2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate?
The InChIKey is RHTLXHJZEILUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-28-16-9-8-15(12-17(16)29-2)20-21-23-25(22-20)13-19(27)30-14-18(26)24-10-6-4-3-5-7-11-24/h8-9,12H,3-7,10-11,13-14H2,1-2H3.
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate?
[2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate has a molecular weight of 417.47 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 8678145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).